#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:48:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179937 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/32/7023254.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7023254
loop_
_publ_author_name
'Sun, Di'
'Xu, Meng-Zhen'
'Liu, Shan-Shan'
'Yuan, Shuai'
'Lu, Hai-Feng'
'Feng, Sheng-Yu'
'Sun, Dao-Feng'
_publ_section_title
;
 Eight Zn(II) coordination networks based on flexible
 1,4-di(1H-imidazol-1-yl)butane and different dicarboxylates: crystal
 structures, water clusters, and topologies.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12324
_journal_page_last               12333
_journal_paper_doi               10.1039/c3dt51114f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C20 H22 N4 O4 Zn'
_chemical_formula_weight         447.79
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.577(4)
_cell_angle_beta                 95.508(5)
_cell_angle_gamma                103.030(4)
_cell_formula_units_Z            2
_cell_length_a                   7.984(2)
_cell_length_b                   8.729(2)
_cell_length_c                   16.898(4)
_cell_measurement_reflns_used    1319
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.04
_cell_measurement_theta_min      2.60
_cell_volume                     1137.7(5)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0802
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5658
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.43
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_T_max  0.9165
_exptl_absorpt_correction_T_min  0.8512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
;
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0523P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                2928
_reflns_number_total             3972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt51114f.txt
_cod_data_source_block           p7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7023254
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn1 Zn 0.82609(6) 0.74709(5) 0.69778(3) 0.02602(16) Uani 1 1 d .
C1 C 1.1152(4) 0.6237(4) 0.6377(2) 0.0253(8) Uani 1 1 d .
H1 H 1.1404 0.5832 0.6872 0.030 Uiso 1 1 calc R
C2 C 0.9972(5) 0.7344(4) 0.5458(2) 0.0265(8) Uani 1 1 d .
H2 H 0.9228 0.7886 0.5177 0.032 Uiso 1 1 calc R
C3 C 1.1264(5) 0.6820(4) 0.5155(2) 0.0280(9) Uani 1 1 d .
H3 H 1.1585 0.6912 0.4630 0.034 Uiso 1 1 calc R
C4 C 1.3427(5) 0.5298(5) 0.5735(2) 0.0292(9) Uani 1 1 d .
H4A H 1.2949 0.4160 0.5778 0.035 Uiso 1 1 calc R
H4B H 1.4289 0.5702 0.6205 0.035 Uiso 1 1 calc R
C5 C 1.4315(4) 0.5485(4) 0.4996(2) 0.0261(8) Uani 1 1 d .
H5A H 1.4868 0.6612 0.4966 0.031 Uiso 1 1 calc R
H5B H 1.3456 0.5129 0.4521 0.031 Uiso 1 1 calc R
C6 C 1.1368(5) 0.9044(4) 0.8073(2) 0.0336(10) Uani 1 1 d .
H6 H 1.2091 0.8597 0.7758 0.040 Uiso 1 1 calc R
C7 C 0.9145(6) 0.9654(5) 0.8500(2) 0.0426(11) Uani 1 1 d .
H7 H 0.7986 0.9724 0.8541 0.051 Uiso 1 1 calc R
C8 C 1.0544(6) 1.0409(5) 0.9005(2) 0.0482(12) Uani 1 1 d .
H8 H 1.0545 1.1081 0.9469 0.058 Uiso 1 1 calc R
C9 C 1.3718(5) 1.0532(5) 0.9081(2) 0.0444(11) Uani 1 1 d .
H9A H 1.4006 1.1690 0.9208 0.053 Uiso 1 1 calc R
H9B H 1.4487 1.0286 0.8689 0.053 Uiso 1 1 calc R
C10 C 1.4054(5) 0.9748(5) 0.9830(2) 0.0404(11) Uani 1 1 d .
H10A H 1.3729 0.8587 0.9710 0.048 Uiso 1 1 calc R
H10B H 1.3327 1.0030 1.0233 0.048 Uiso 1 1 calc R
C11 C 0.6126(5) 0.9519(4) 0.6718(2) 0.0313(9) Uani 1 1 d .
C12 C 0.5742(5) 1.0948(4) 0.6338(2) 0.0309(9) Uani 1 1 d .
H12A H 0.6790 1.1822 0.6439 0.037 Uiso 1 1 calc R
H12B H 0.5498 1.0689 0.5754 0.037 Uiso 1 1 calc R
C13 C 0.4255(5) 1.1512(4) 0.6630(2) 0.0269(9) Uani 1 1 d .
C14 C 0.2634(5) 1.0949(4) 0.6213(2) 0.0352(10) Uani 1 1 d .
H14 H 0.2515 1.0263 0.5742 0.042 Uiso 1 1 calc R
C15 C 0.1191(5) 1.1353(5) 0.6460(3) 0.0431(11) Uani 1 1 d .
H15 H 0.0086 1.0931 0.6170 0.052 Uiso 1 1 calc R
C16 C 0.1358(6) 1.2359(5) 0.7121(3) 0.0498(13) Uani 1 1 d .
H16 H 0.0368 1.2654 0.7295 0.060 Uiso 1 1 calc R
C17 C 0.2961(6) 1.2954(5) 0.7543(3) 0.0417(11) Uani 1 1 d .
H17 H 0.3064 1.3673 0.8000 0.050 Uiso 1 1 calc R
C18 C 0.4437(5) 1.2530(4) 0.7316(2) 0.0303(9) Uani 1 1 d .
C19 C 0.6149(5) 1.3156(4) 0.7801(2) 0.0387(10) Uani 1 1 d .
H19A H 0.6781 1.2302 0.7814 0.046 Uiso 1 1 calc R
H19B H 0.5942 1.3424 0.8355 0.046 Uiso 1 1 calc R
C20 C 0.7310(5) 1.4597(4) 0.7515(2) 0.0308(9) Uani 1 1 d .
N1 N 0.9898(4) 0.6974(3) 0.62265(16) 0.0239(7) Uani 1 1 d .
N2 N 1.2016(4) 0.6133(3) 0.57500(16) 0.0225(7) Uani 1 1 d .
N3 N 0.9679(4) 0.8771(3) 0.79164(17) 0.0289(7) Uani 1 1 d .
N4 N 1.1942(4) 1.0026(4) 0.87266(18) 0.0334(8) Uani 1 1 d .
O1 O 0.7096(3) 0.8820(3) 0.63461(15) 0.0335(6) Uani 1 1 d .
O2 O 0.5561(4) 0.9144(4) 0.73390(18) 0.0565(9) Uani 1 1 d .
O3 O 0.6584(3) 1.5601(3) 0.72144(16) 0.0357(7) Uani 1 1 d .
O4 O 0.8889(4) 1.4784(3) 0.76197(18) 0.0500(8) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn1 O1 110.30(11) 1_545 . y
O3 Zn1 N3 115.72(12) 1_545 . y
O1 Zn1 N3 108.82(12) . . y
O3 Zn1 N1 113.04(11) 1_545 . y
O1 Zn1 N1 100.62(11) . . y
N3 Zn1 N1 107.22(12) . . y
N1 C1 N2 111.6(3) . . ?
C3 C2 N1 109.5(3) . . ?
C2 C3 N2 106.5(3) . . ?
N2 C4 C5 113.2(3) . . ?
C4 C5 C5 110.0(4) . 2_866 ?
N3 C6 N4 111.6(3) . . ?
C8 C7 N3 108.6(4) . . ?
C7 C8 N4 107.2(4) . . ?
N4 C9 C10 112.5(3) . . ?
C9 C10 C10 111.2(4) . 2_877 ?
O2 C11 O1 125.1(4) . . ?
O2 C11 C12 120.3(3) . . ?
O1 C11 C12 114.6(3) . . ?
C13 C12 C11 114.8(3) . . ?
C14 C13 C18 119.2(3) . . ?
C14 C13 C12 118.2(3) . . ?
C18 C13 C12 122.5(3) . . ?
C15 C14 C13 121.9(4) . . ?
C16 C15 C14 119.3(4) . . ?
C15 C16 C17 120.0(4) . . ?
C16 C17 C18 121.7(4) . . ?
C13 C18 C17 117.8(4) . . ?
C13 C18 C19 121.8(3) . . ?
C17 C18 C19 120.4(4) . . ?
C18 C19 C20 116.1(3) . . ?
O4 C20 O3 122.7(4) . . ?
O4 C20 C19 119.9(4) . . ?
O3 C20 C19 117.2(4) . . ?
C1 N1 C2 105.4(3) . . ?
C1 N1 Zn1 127.2(2) . . ?
C2 N1 Zn1 127.4(2) . . ?
C1 N2 C3 107.0(3) . . ?
C1 N2 C4 123.3(3) . . ?
C3 N2 C4 129.5(3) . . ?
C6 N3 C7 105.7(3) . . ?
C6 N3 Zn1 126.1(3) . . ?
C7 N3 Zn1 128.1(3) . . ?
C6 N4 C8 107.0(4) . . ?
C6 N4 C9 126.0(3) . . ?
C8 N4 C9 127.0(3) . . ?
C11 O1 Zn1 115.4(2) . . ?
C20 O3 Zn1 112.0(2) . 1_565 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O3 1.953(2) 1_545 y
Zn1 O1 1.962(2) . y
Zn1 N3 1.984(3) . y
Zn1 N1 2.004(3) . y
C1 N1 1.320(4) . ?
C1 N2 1.328(4) . ?
C2 C3 1.349(5) . ?
C2 N1 1.362(4) . ?
C3 N2 1.361(4) . ?
C4 N2 1.475(4) . ?
C4 C5 1.493(5) . ?
C5 C5 1.526(6) 2_866 ?
C6 N3 1.313(5) . ?
C6 N4 1.332(4) . ?
C7 C8 1.351(6) . ?
C7 N3 1.372(4) . ?
C8 N4 1.352(5) . ?
C9 N4 1.444(5) . ?
C9 C10 1.507(6) . ?
C10 C10 1.518(8) 2_877 ?
C11 O2 1.217(4) . ?
C11 O1 1.275(4) . ?
C11 C12 1.515(5) . ?
C12 C13 1.497(5) . ?
C13 C14 1.381(5) . ?
C13 C18 1.391(5) . ?
C14 C15 1.372(5) . ?
C15 C16 1.354(6) . ?
C16 C17 1.377(6) . ?
C17 C18 1.392(5) . ?
C18 C19 1.494(5) . ?
C19 C20 1.519(5) . ?
C20 O4 1.228(4) . ?
C20 O3 1.261(4) . ?
O3 Zn1 1.953(2) 1_565 ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.016 0.500 0.000 222 78 ' '
